Atom-type groups

Submitted by andybond13 on Wed, 06/19/2013 - 20:02

Hello, I was wondering if there's any way to group atom types together.

I'm clumping multiple spheres together to act as one particle. Each aggregate particle requires a "fix rigid" on a group, which is works fine. The pain is that the "fix property/global" requires vectors (peratomtype) and matrices (peratomtypepair) of parameters, even if they are all the same material (have the same parameters). For a few particles, it's no big deal. More than a few, and it's very tedious.

In my mind, I'd like the following to work (in pseudo-code):

atoms in Particle 1 (steel) = atom type 1 = group A
atoms in Particle 2 (steel) = atom type 2 = group B
atoms in Particle 3 (steel) = atom type 3 = group C
atoms in Particle 4 (quartz) = atom type 4 = group D
material type 1 = group A,B,C
material type 2 = group D
fix m1 all property/global youngsModulus permaterialtype
fix m2 all property/global coefficientResitution permaterialtypepair

usw.

This way the material parameters are only defined once per material. Is there any way to do something like this?

andybond13 | Wed, 06/19/2013 - 20:04

Apologies, the last two lines should end:
(steel Modulus) (quartz Modulus)
2 (steel-steel) (steel-quartz) (quartz-steel) (quartz-quartz)

ckloss's picture

ckloss | Thu, 06/20/2013 - 09:45

>>This way the material parameters are only defined once per material. Is there any way to do something like this?
sure, you can use the group command with arg "type" to do this. However, this is a one-time assignement
also, you can specify the fix group argument in the fix particletemplate/sphere - after insertion, particles will be in this group

Cheers
Christoph